(2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonic acid

C14H24O4S — CID 89308595

IUPAC(2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonic acid
SMILESCC(C)=CCC/C(C)=C/C/C=C(\C)C(O)S(=O)(=O)O
InChIInChI=1S/C14H24O4S/c1-11(2)7-5-8-12(3)9-6-10-13(4)14(15)19(16,17)18/h7,9-10,14-15H,5-6,8H2,1-4H3,(H,16,17,18)/b12-9+,13-10+
InChIKeyJTTCBYOGZNCHTK-JOWSBRCASA-N
MW288.41 g/mol
LogP3.22
Rot. Bonds7

About (2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonic acid

(2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonic acid (PubChem CID 89308595) has the molecular formula C14H24O4S and a molecular weight of 288.41 g/mol. Its IUPAC name is (2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonic acid.

Molecular Properties

Compound Name(2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonic acid
PubChem CID89308595
Molecular FormulaC14H24O4S
Molecular Weight288.41 g/mol
Exact Mass288.14
IUPAC Name(2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonic acid
SMILESCC(C)=CCC/C(C)=C/C/C=C(\C)C(O)S(=O)(=O)O
InChIInChI=1S/C14H24O4S/c1-11(2)7-5-8-12(3)9-6-10-13(4)14(15)19(16,17)18/h7,9-10,14-15H,5-6,8H2,1-4H3,(H,16,17,18)/b12-9+,13-10+
InChIKeyJTTCBYOGZNCHTK-JOWSBRCASA-N
XLogP3.22
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium (2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonate
CID 140603450
(2S,3Z,6E)-1-bromo-3,7,11-trimethyldodeca-3,6,10-trien-2-ol
CID 162966744
1-hydroxy-2,6-dimethyl-8-propanoyloxyocta-2,6-diene-1-sulfonic acid
CID 154630188
12-chloro-2,6,10-trimethyldodeca-2,6,9-triene
CID 176889443
2,6,10-trimethyl-12-nitrosododeca-2,6,9-triene
CID 54261017
3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol
CID 54376862
(3E,7E)-4,8,12-trimethyl-1-phosphonotrideca-3,7,11-triene-1-sulfonic acid
CID 19705801
(2E,6E,10E,14E)-3,7,11,15,19-pentamethyl-1-propylsulfonylicosa-2,6,10,14,18-pentaen-1-ol
CID 19369973
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(6E)-2,6-dimethylocta-2,6-diene
CID 5365898
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonic acid?
The IUPAC name of (2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonic acid (CID 89308595) is (2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonic acid.
What is the SMILES notation for (2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonic acid?
The canonical SMILES for (2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonic acid is CC(C)=CCC/C(C)=C/C/C=C(\C)C(O)S(=O)(=O)O.
What is the InChIKey of (2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonic acid?
The InChIKey is JTTCBYOGZNCHTK-JOWSBRCASA-N. The full InChI is InChI=1S/C14H24O4S/c1-11(2)7-5-8-12(3)9-6-10-13(4)14(15)19(16,17)18/h7,9-10,14-15H,5-6,8H2,1-4H3,(H,16,17,18)/b12-9+,13-10+.
What are the key properties of (2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonic acid?
(2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonic acid has a molecular weight of 288.41 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonic acid is sourced from PubChem (CID 89308595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).